gcms-data-analysis 0.1.0

Tool for automatic analysis of multiple HPLC results

PyGCMS

A Python tool to manage multiple GCMS qualitative tables and automatically split chemicals into functional groups.

An open-source Python tool that can automatically:

• handle multiple GCMS semi-quantitative data tables (derivatized or not)
• duild a database of all identified compounds and their relevant properties using PubChemPy
• split each compound into its functional groups using a published fragmentation algorithm
• apply calibrations and/or semi-calibration using Tanimoto and molecular weight similarities
• produce single sample reports, comprehensive multi-sample reports and aggregated reports based on functional group mass fractions in the samples

Example

In the GitHub repo, download the example folder and run the example_code using the example_data. The necessary documents are available. You will need to ensure your project format matches that of the example.

Documentation

The full description of the algorithm capabilities will be provided (link not available now). Comments are exahustive and shoud provide a full description of the code.

A scheme of the algorithm is provided here.